CID 3052926

N-(n-(3-amino-3,3-diphosphonopropyl)-l-alanyl)-l-methionine dihydrate

Structural Information

Molecular Formula
C11H25N3O9P2S
SMILES
C[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)NCCC(N)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C11H25N3O9P2S/c1-7(9(15)14-8(10(16)17)3-6-26-2)13-5-4-11(12,24(18,19)20)25(21,22)23/h7-8,13H,3-6,12H2,1-2H3,(H,14,15)(H,16,17)(H2,18,19,20)(H2,21,22,23)/t7-,8-/m0/s1
InChIKey
CZPFYRZZUQPDPA-YUMQZZPRSA-N
Compound name
(2S)-2-[[(2S)-2-[(3-amino-3,3-diphosphonopropyl)amino]propanoyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.07867 Da
Monoisotopic Mass

-8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.08595 181.4
[M+Na]+ 460.06789 183.2
[M-H]- 436.07139 187.2
[M+NH4]+ 455.11249 179.8
[M+K]+ 476.04183 175.7
[M+H-H2O]+ 420.07593 158.4
[M+HCOO]- 482.07687 180.4
[M+CH3COO]- 496.09252 223.8
[M+Na-2H]- 458.05334 167.1
[M]+ 437.07812 171.8
[M]- 437.07922 171.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.